CID 389498

Nsc685784

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₂

SMILES

C1=CC=C(C=C1)CC2=NNC(=O)N2CCO

InChI

InChI=1S/C11H13N3O2/c15-7-6-14-10(12-13-11(14)16)8-9-4-2-1-3-5-9/h1-5,15H,6-8H2,(H,13,16)

InChIKey

HOJNKFWCCOLKNI-UHFFFAOYSA-N

Compound name

3-benzyl-4-(2-hydroxyethyl)-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 219.10077 Da
Monoisotopic Mass: 0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	220.10805	147.5
[M+Na]+	242.08999	156.5
[M-H]-	218.09349	148.1
[M+NH4]+	237.13459	162.3
[M+K]+	258.06393	151.7
[M+H-H2O]+	202.09803	139.0
[M+HCOO]-	264.09897	167.3
[M+CH3COO]-	278.11462	181.7
[M+Na-2H]-	240.07544	152.1
[M]+	219.10022	147.0
[M]-	219.10132	147.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.